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A systematic study on the assessment of predictive power of extensible and systematic force field (ESFF) has been carried out by taking azurin as a model metalloprotein. Both molecular mechanics (MM) and molecular dynamics (MD) calculations have been performed on native azurin. In addition, the effects of metal ion substitution and mutation of axial methionine have been investigated. MM calculations...
Molecular mechanics (MM) and molecular dynamics (MD) simulations on ten perfluoroalkyl methacrylates and four copolymers derived from methyl methacrylate (MMA) and 1,1-dihydroperfluorohendecyl methacrylate (F10MA) in different ratios have been performed to predict surface properties. 1,1-Dihydroperfluorohendecyl methacrylate, which contained highest number of fluorine atoms, exhibited lowest surface...
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